Receptor
PDB id Resolution Class Description Source Keywords
4BTK 2 Å EC: 2.7.11.1 TTBK1 IN COMPLEX WITH INHIBITOR HOMO SAPIENS TRANSFERASE STRUCTURE-KINETICS RELATIONSHIP
Ref.: X-RAY STRUCTURAL ANALYSIS OF TAU-TUBULIN KINASE 1 A INTERACTIONS WITH SMALL MOLECULAR INHIBITORS. CHEMMEDCHEM V. 8 1846 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:1336;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
DTQ A:1337;
Valid;
none;
Kd = 0.24 uM
297.309 C16 H15 N3 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BTK 2 Å EC: 2.7.11.1 TTBK1 IN COMPLEX WITH INHIBITOR HOMO SAPIENS TRANSFERASE STRUCTURE-KINETICS RELATIONSHIP
Ref.: X-RAY STRUCTURAL ANALYSIS OF TAU-TUBULIN KINASE 1 A INTERACTIONS WITH SMALL MOLECULAR INHIBITORS. CHEMMEDCHEM V. 8 1846 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 4BTJ Kd = 25 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 4BTJ Kd = 25 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
3 6VRF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 4XH0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 4XHG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4KBA ic50 = 6 nM 1QM C18 H17 F N4 O Cn1cc(c(n1....
4 6HMP ic50 = 218 nM GEW C32 H28 F2 N6 O3 Cn1c(c(nc1....
5 5IH5 ic50 = 0.5 uM AUE C12 H10 Cl N7 c1cc(cc(c1....
6 5MQV ic50 = 8 nM D5Q C29 H26 F N5 O3 S Cn1cc(cc1C....
7 3UZP - 0CK C19 H20 F N5 c1cc(ccc1c....
8 5W4W ic50 = 8 nM 9WG C18 H15 F N4 O Cn1cc(c(n1....
9 4TW9 ic50 = 0.02 uM 386 C20 H10 F5 N5 O5 S c1ccc(c(c1....
10 5X17 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 6GZM - LCI C18 H26 F N6 Cn1c(c(cn1....
12 5IH6 ic50 = 2.5 uM AUG C12 H10 Br N7 c1cc(cc(c1....
13 3UYT - 0CK C19 H20 F N5 c1cc(ccc1c....
14 4KB8 ic50 = 12.9 nM 1QN C17 H17 F N4 CNCc1cc(cc....
15 4KBK - 1QG C19 H19 F N4 O Cn1cc(c(n1....
16 6HMR ic50 = 2.36 nM GE5 C31 H26 F N5 O3 S COc1ccc(c(....
17 4KBC - 1QJ C15 H12 F N3 O c1cc(ccc1c....
18 6F26 ic50 = 0.024 uM C9Z C35 H34 F N5 O5 CC(C)c1c(c....
19 4TWC - 37J C20 H11 F6 N5 O3 S c1ccc(c(c1....
20 4HNF ic50 = 711 nM 16W C17 H18 Cl N5 O2 c1cc(cc(c1....
21 4BTK Kd = 0.24 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
22 6GZD Kd = 9.8 nM LCI C18 H26 F N6 Cn1c(c(cn1....
23 4NFN ic50 = 120 nM 2KC C19 H23 Br N6 O CC1(CCN(CC....
24 2CSN Ki = 39 uM CKI C11 H12 Cl N3 O2 S c1cc(c2ccn....
25 1CSN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4G17 ic50 = 0.029 uM 0VN C18 H18 N4 CC(C)(C)c1....
27 4G16 ic50 = 0.14 uM 0VM C20 H12 F3 N5 O c1cc(c(nc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DTQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DTQ 1 1
2 XZ1 0.455696 0.833333
3 PFE 0.428571 0.719298
4 1S9 0.408602 0.759259
Similar Ligands (3D)
Ligand no: 1; Ligand: DTQ; Similar ligands found: 170
No: Ligand Similarity coefficient
1 6XC 0.9457
2 2H4 0.9346
3 UI2 0.9162
4 6JM 0.9159
5 3WL 0.9153
6 HUL 0.9115
7 QUE 0.9111
8 MYU 0.9097
9 S9T 0.9068
10 I0D 0.9052
11 MYC 0.9002
12 7FC 0.8999
13 658 0.8998
14 X8I 0.8992
15 0H5 0.8987
16 R9T 0.8985
17 40N 0.8983
18 5WW 0.8981
19 FSE 0.8980
20 FZB 0.8974
21 3G5 0.8961
22 1V4 0.8956
23 D64 0.8939
24 C95 0.8921
25 FUN 0.8918
26 BJ4 0.8914
27 W8L 0.8912
28 1Q4 0.8907
29 CDJ 0.8905
30 LU2 0.8905
31 JTF 0.8902
32 6QT 0.8901
33 E9L 0.8901
34 6JO 0.8900
35 H2W 0.8895
36 FL8 0.8894
37 HWB 0.8892
38 SGW 0.8891
39 KMP 0.8885
40 BHF 0.8884
41 1V3 0.8882
42 O9Q 0.8879
43 PMU 0.8877
44 M3W 0.8875
45 BRY 0.8872
46 YFE 0.8871
47 DX2 0.8871
48 DH2 0.8870
49 TQ4 0.8869
50 IRH 0.8868
51 7LU 0.8868
52 AIQ 0.8852
53 196 0.8848
54 SLX 0.8848
55 34L 0.8839
56 YK9 0.8829
57 P34 0.8826
58 T5J 0.8825
59 3DL 0.8823
60 J8G 0.8816
61 5XM 0.8815
62 3WN 0.8814
63 3WO 0.8814
64 PZB 0.8808
65 JJ3 0.8805
66 1HP 0.8797
67 3GX 0.8796
68 338 0.8792
69 GEN 0.8791
70 DEH 0.8788
71 SNJ 0.8788
72 340 0.8782
73 69W 0.8781
74 T34 0.8781
75 AGI 0.8780
76 6FX 0.8775
77 5NN 0.8771
78 AP6 0.8766
79 8EQ 0.8762
80 MT6 0.8762
81 DQH 0.8761
82 1R5 0.8761
83 SU9 0.8760
84 3TI 0.8757
85 NVS 0.8740
86 MRI 0.8738
87 0DF 0.8732
88 RDL 0.8729
89 6B5 0.8728
90 HAN 0.8726
91 PIQ 0.8726
92 VT3 0.8722
93 97K 0.8721
94 018 0.8717
95 AUE 0.8716
96 ZJB 0.8714
97 6BK 0.8714
98 RC0 0.8710
99 YJX 0.8709
100 DFV 0.8707
101 FNA 0.8705
102 LI7 0.8704
103 3WK 0.8704
104 57D 0.8700
105 20D 0.8693
106 CUE 0.8693
107 DN8 0.8690
108 PE2 0.8689
109 SAK 0.8685
110 0DJ 0.8684
111 21E 0.8683
112 BIT 0.8682
113 NAR 0.8681
114 AUG 0.8677
115 5ZM 0.8676
116 9YD 0.8675
117 H0V 0.8673
118 LI4 0.8672
119 WST 0.8672
120 ISX 0.8671
121 T61 0.8667
122 FX5 0.8662
123 1V8 0.8661
124 1BJ 0.8653
125 8QH 0.8652
126 O9Z 0.8648
127 2QV 0.8648
128 E3U 0.8648
129 3RH 0.8640
130 2QU 0.8639
131 5P7 0.8635
132 DFL 0.8632
133 O9T 0.8629
134 8C1 0.8624
135 RGK 0.8622
136 EBB 0.8622
137 8V7 0.8621
138 A73 0.8620
139 E98 0.8612
140 NYJ 0.8610
141 6DQ 0.8609
142 B7H 0.8606
143 XYP XIM 0.8600
144 3QI 0.8598
145 NIF 0.8597
146 6XR 0.8589
147 JKN 0.8588
148 OUA 0.8587
149 BUX 0.8584
150 3F4 0.8584
151 CWE 0.8584
152 KXN 0.8581
153 FYK 0.8581
154 E92 0.8580
155 020 0.8578
156 4AJ 0.8576
157 LWS 0.8575
158 9Y1 0.8568
159 NKI 0.8568
160 DX6 0.8566
161 7M5 0.8565
162 SZ5 0.8564
163 1FJ 0.8563
164 3JC 0.8560
165 INR 0.8550
166 F40 0.8546
167 5EZ 0.8542
168 25F 0.8540
169 GQE 0.8537
170 L7A 0.8529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BTK; Ligand: DTQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4btk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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